Transition metals doped fullerenes: structures – NLO property relationships

In this work, three complexes C59Co, C59Rh and C59Ir are devised by the transition metals (Co, Rh and Ir) doped into fullerenes to study the structure–property relationships of the heterofullerenes. Results show that the natural population analysis (NPA) revealed substituting one carbon atom arouse an apparent charge transfer, which can be proved by the strong electron density transfer from SOMO to LUMO. Significantly, the first hyperpolarisability (βtot) were investigated by BHandHLYP and CAM-B3LYP and got the same trend in βtot value: C59Ir > C59Rh > C59Co. Further, two-level expression was also provided to test the βtot values of C59Co, C59Rh and C59Ir. We hope our work can offer a new idea for designing high-performance NLO materials based on metal-doped fullerene.Density function theory can provide a precise calculation on the first hyperpolarisability of metal-doped fullerenes. In this work, compared to traditional fullerene, transition metal-doped fullerenes show spectacular NLO response, the three heterofullerenes: C59Co, C59Rh and C59Ir are designed to explore NLO materials. This article takes a look at initial reasons why they possess evident first hyperpolarisabilities and outlines a step to keep research on new NLO materials.